4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid

C31H41FN2O8Si — CID 140837251

About 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid

4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid (PubChem CID 140837251) has the molecular formula C31H41FN2O8Si and a molecular weight of 616.76 g/mol. Its IUPAC name is 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid
• PubChem CID: 140837251
• Molecular Formula: C31H41FN2O8Si
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.26
• IUPAC Name: 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid
• SMILES: COc1cc(CN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)cc(F)c1C(=O)O
• InChI: InChI=1S/C31H41FN2O8Si/c1-30(2,3)41-29(39)34(16-18-14-21(32)26(28(37)38)23(15-18)40-7)17-24(42-43(8,9)31(4,5)6)19-10-12-22(35)27-20(19)11-13-25(36)33-27/h10-15,24,35H,16-17H2,1-9H3,(H,33,36)(H,37,38)/t24-/m0/s1
• InChIKey: KAWCBRXRVRJGKV-DEOSSOPVSA-N
• XLogP: 6.58
• TPSA: 138.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid?

The IUPAC name of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid (CID 140837251) is 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid.

What is the SMILES notation for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid?

The canonical SMILES for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid is COc1cc(CN(C[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)C(=O)OC(C)(C)C)cc(F)c1C(=O)O.

What is the InChIKey of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid?

The InChIKey is KAWCBRXRVRJGKV-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H41FN2O8Si/c1-30(2,3)41-29(39)34(16-18-14-21(32)26(28(37)38)23(15-18)40-7)17-24(42-43(8,9)31(4,5)6)19-10-12-22(35)27-20(19)11-13-25(36)33-27/h10-15,24,35H,16-17H2,1-9H3,(H,33,36)(H,37,38)/t24-/m0/s1.

What are the key properties of 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid?

4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid has a molecular weight of 616.76 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-fluoro-6-methoxybenzoic acid is sourced from PubChem (CID 140837251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).